1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H27F3IN3O — CID 109473776

IUPAC1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CO)NCCC(F)(F)F.I
InChIInChI=1S/C13H26F3N3O.HI/c1-4-12(5-2,10-20)9-19-11(17-6-3)18-8-7-13(14,15)16;/h20H,4-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyOKICIQHPZNXXOJ-UHFFFAOYSA-N
MW425.28 g/mol
LogP2.91
Rot. Bonds8

About 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473776) has the molecular formula C13H27F3IN3O and a molecular weight of 425.28 g/mol. Its IUPAC name is 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473776
Molecular FormulaC13H27F3IN3O
Molecular Weight425.28 g/mol
Exact Mass425.12
IUPAC Name1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CO)NCCC(F)(F)F.I
InChIInChI=1S/C13H26F3N3O.HI/c1-4-12(5-2,10-20)9-19-11(17-6-3)18-8-7-13(14,15)16;/h20H,4-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyOKICIQHPZNXXOJ-UHFFFAOYSA-N
XLogP2.91
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473776) is 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CO)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is OKICIQHPZNXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3O.HI/c1-4-12(5-2,10-20)9-19-11(17-6-3)18-8-7-13(14,15)16;/h20H,4-10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 425.28 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).